Theoretical & computational chemistry
208 studies14 in 7 days66 in 30 days
Filters
Latest
208 studies
- Control of Helix Screw‐Sense Preference in Dynamic Foldamers of meso Symmetry Built From Chiral Monomeric Units
- Influence of Exchange–Correlation Functional on Machine-Learned Interatomic Potentials’ Accuracy: A Systematic Study of Borosilicate Glasses
- Kinetics of the Reaction of OH Radicals with Hydrogen Iodide Between 225 and 950 K
- Catalytic non-energetic formation of diverse peptides on cosmic dust under extraterrestrial conditions
- Dynamics of charge fluctuations in nanocapacitors: Effects of salt concentration and electrode metallicity from Brownian dynamics
- Investigating the anticancer potential of phytochemicals from the mangrove Rhizophora mucronata as inhibitors of lung cancer-associated proteins: Insights from multiscale computational and in silico analyses
- The NERDD microservices platform for deploying machine learning models in drug discovery
- Hydride formation and interfacial enthalpies between hydrogen and Mg mixtures with immiscible elements/alloys
- Grand-Canonical DFT Study of Hydrogen Peroxide Electro-Reduction: The Effect of Sn Alloying on Pt and Pd Activity
- Solvent-Dependent Carbon-to-Metal Hydrogen Atom Transfer Reactivity of a Square Planar Rhodium(II) Alkynyl Complex
- Halide-Encapsulated C24 Fullerenes as Molecular Redox Hosts for Alkali Metals : A Density Functional Theory Study
- Numerical Modeling of the Ultrafast Plasmonic Response of Titanium Nitride Nanostructures
- Reducibility, adsorption energies, surface acidity – fundamental material properties for fast oxygen exchange
- Pyrene-Bridged Tetrathienyles: Synthesis and Photochromism
- NephroTox AI: an explainable machine learning framework with uncertainty quantification for drug-induced nephrotoxicity prediction
- Experimental and Computational Characterization of Human Serum Albumin Recognition by Ga(III)-NOTA Dendrimer Nanomicelles with Distinct PET Biodistribution Profiles
- OMG: Open Molecule Generator.
- Role of local disorder in surface properties of inorganic halide perovskites
- Identification of new fucosyltransferase-8 inhibitors: An integrated biochemical, biophysical, and computational approach
- Network toxicology, molecular docking and molecular dynamics simulations for bisphenol A neurotoxicity in depression pathogenesis
- Design principle for mitigating moisture-induced degradation in 2D halide perovskites
- Refining AMOEBA Electrostatics for d‑Glucose and 1→4-Linked d‑Glucose Oligosaccharides
- Bogoliubov self-consistent GW and second-order Green's function methods for attractive fermionic interactions
- Uncertainties in recent tropical stratospheric and tropospheric ozone changes restrict our understanding of future total column ozone change
- Chiral Dy(iii) single-molecule magnets supported by thiophene-substituted hexaazamacrocycles